Structure Database (LMSD)

Common Name
Pebrellin
Systematic Name
5,6-Dihydroxy-7,8,3',4'-tetramethoxyflavone
Synonyms
LM ID
LMPK12111486
Formula
C19H18O8
Exact Mass
Calculate m/z
374.10017
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
AREVFHPDZQHBHI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)16(22)18(25-3)19(26-4)17(14)27-12/h5-8,21-22H,1-4H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC(OC)=C(OC)C=3)OC=1C(OC)=C(OC)C(O)=C2O

Other Databases

HMDB ID
HMDB0029546
CHEBI ID
169268
METABOLOMICS ID
FL3FGCNS0019
PubChem CID
632255

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 316.68
Topological Polar Surface Area 107.59
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 3.81
Molar Refractivity 97.57

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Updated at
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